4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile

C67H45F6N3 — CID 134287669

IUPAC4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(-c3ccccc3C)cc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C67H45F6N3/c1-39-13-5-9-17-51(39)43-21-25-60-56(31-43)57-32-44(52-18-10-6-14-40(52)2)22-26-61(57)75(60)64-35-48(38-74)55(47-29-49(66(68,69)70)36-50(30-47)67(71,72)73)37-65(64)76-62-27-23-45(53-19-11-7-15-41(53)3)33-58(62)59-34-46(24-28-63(59)76)54-20-12-8-16-42(54)4/h5-37H,1-4H3
InChIKeySTXMMPADFJVVHL-UHFFFAOYSA-N
MW1006.11 g/mol
LogP19.36
Rot. Bonds7

About 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile

4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134287669) has the molecular formula C67H45F6N3 and a molecular weight of 1006.11 g/mol. Its IUPAC name is 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID134287669
Molecular FormulaC67H45F6N3
Molecular Weight1006.11 g/mol
Exact Mass1005.35
IUPAC Name4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(-c3ccccc3C)cc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C67H45F6N3/c1-39-13-5-9-17-51(39)43-21-25-60-56(31-43)57-32-44(52-18-10-6-14-40(52)2)22-26-61(57)75(60)64-35-48(38-74)55(47-29-49(66(68,69)70)36-50(30-47)67(71,72)73)37-65(64)76-62-27-23-45(53-19-11-7-15-41(53)3)33-58(62)59-34-46(24-28-63(59)76)54-20-12-8-16-42(54)4/h5-37H,1-4H3
InChIKeySTXMMPADFJVVHL-UHFFFAOYSA-N
XLogP19.36
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.11
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134292968
2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499635
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499309
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499308
2-[3-cyano-5-(trifluoromethyl)phenyl]-4,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 155427705

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (CID 134287669) is 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(C#N)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccc(-c3ccccc3C)cc2c2cc(-c3ccccc3C)ccc21.
What is the InChIKey of 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is STXMMPADFJVVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F6N3/c1-39-13-5-9-17-51(39)43-21-25-60-56(31-43)57-32-44(52-18-10-6-14-40(52)2)22-26-61(57)75(60)64-35-48(38-74)55(47-29-49(66(68,69)70)36-50(30-47)67(71,72)73)37-65(64)76-62-27-23-45(53-19-11-7-15-41(53)3)33-58(62)59-34-46(24-28-63(59)76)54-20-12-8-16-42(54)4/h5-37H,1-4H3.
What are the key properties of 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1006.11 g/mol, XLogP of 19.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134287669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).